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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Study of extraterrestrial disposal of radioactive wastes. Part 2: Preliminary feasibility screening study of extraterrestrial disposal of radioactive wastes in concentrations, matrix materials, and containers designed for storage on earth

The results are reported of a preliminary feasibility screening study for providing long-term solutions to the problems of handling and managing radioactive wastes by extraterrestrial transportation of the wastes. Matrix materials and containers are discussed along with payloads, costs, and destinations for candidate space vehicles. The conclusions reached are: (1) Matrix material such as spray melt can be used without exceeding temperature limits of the matrix. (2) The cost in mills per kw hr electric, of space disposal of fission products is 4, 5, and 28 mills per kw hr for earth escape, solar orbit, and solar escape, respectively. (3) A major factor effecting cost is the earth storage time. Based on a normal operating condition design for solar escape, a storage time of more than sixty years is required to make the space disposal charge less than 10% of the bus-bar electric cost. (4) Based on a 10 year earth storage without further processing, the number of shuttle launches required would exceed one per day.

Hyland, R. E.↗
NASA NTRS2014

CubeSat Material Limits for Design for Demise

The CubeSat form factor of nano-satellite (a satellite with a mass between one and ten kilograms) has grown in popularity due to their ease of construction and low development and launch costs. In particular, their use as student led payload design projects has increased due to the growing number of launch opportunities. CubeSats are often deployed as secondary or tertiary payloads on most US launch vehicles or they may be deployed from the ISS. The focus of this study will be on CubeSats launched from the ISS. From a space safety standpoint, the development and deployment processes for CubeSats differ significantly from that of most satellites. For large satellites, extensive design reviews and documentation are completed, including assessing requirements associated with re-entry survivability. Typical CubeSat missions selected for ISS deployment have a less rigorous review process that may not evaluate aspects beyond overall design feasibility. CubeSat design teams often do not have the resources to ensure their design is compliant with re-entry risk requirements. A study was conducted to examine methods to easily identify the maximum amount of a given material that can be used in the construction of a CubeSats without posing harm to persons on the ground. The results demonstrate that there is not a general equation or relationship that can be used for all materials; instead a limiting value must be defined for each unique material. In addition, the specific limits found for a number of generic materials that have been previously used as benchmarking materials for re-entry survivability analysis tool comparison will be discussed.

Kelley, R. L.↗
DOE OSTI2021

Inverse design of two-dimensional materials with invertible neural networks

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging task. To tackle this problem, we propose an inverse design framework (MatDesINNe) utilizing invertible neural networks which can map both forward and reverse processes between the design space and target property. This approach can be used to generate materials candidates for a designated property, thereby satisfying the highly sought-after goal of inverse design. We then apply this framework to the task of band gap engineering in two-dimensional materials, starting with MoS 2 . Within the design space encompassing six degrees of freedom in applied tensile, compressive and shear strain plus an external electric field, we show the framework can generate novel, high fidelity, and diverse candidates with near-chemical accuracy. We extend this generative capability further to provide insights regarding metal-insulator transition in MoS 2 which are important for memristive neuromorphic applications, among others. This approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Oxadiazole-based Heterocycles as Building Block for Material Property Control: Design, Synthesis, and Characterization of 3,4-Bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)- 1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole (LLM-210)

This paper presents an approach to novel oxadiazole-based melt-castable energetic material, LLM-210. Used in pour-in process and 3D printing, melt-castable energetic materials (MCEM) must possess required physical and safety properties of industry-standard energetic materials, also a narrow range of melting point between 80-100 °C. Melting point is difficult to accurately predict, therefore, searching for MCEM is challenging. 3,4-Bis(5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol3-yl)-1,2,5-oxadiazole (LLM-205), composed of five-oxadiazole rings allied via carbon-carbon bonds, was selected as new MCEM candidate. The target molecule was synthesized and characterized, showing a density of 1.807g/cm3 ; thermal decomposing temperature at 299 °C; and insensitive to external stimuli, but the melting point of 104 °C was out of the rang. Based on the molecular properties and ab initio calculations, 3,4-bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl)- 1,2,5-oxadiazole (LLM-210), an isomer of LLM-205, was designed and synthesized from a different way. LLM-210 was characterized as MCEM, possessing melting point of 87 °C; density of 1.812 g/cm3 ; and exothermally decomposing temperature at 314 °C; being insensitive to external stimuli. In this study, the relationship of molecular structure to properties of LLM-205 and LLM-210 based on the results of Density Functional Theory (DFT) and X-ray crystallographic analysis is also briefly discussed.

Chemistry - Chemical explosives↗
NASA NTRS2005

Computational Materials Program for Alloy Design

The research program sponsored by this grant, "Computational Materials Program for Alloy Design", covers a period of time of enormous change in the emerging field of computational materials science. The computational materials program started with the development of the BFS method for alloys, a quantum approximate method for atomistic analysis of alloys specifically tailored to effectively deal with the current challenges in the area of atomistic modeling and to support modern experimental programs. During the grant period, the program benefited from steady growth which, as detailed below, far exceeds its original set of goals and objectives. Not surprisingly, by the end of this grant, the methodology and the computational materials program became an established force in the materials communitiy, with substantial impact in several areas. Major achievements during the duration of the grant include the completion of a Level 1 Milestone for the HITEMP program at NASA Glenn, consisting of the planning, development and organization of an international conference held at the Ohio Aerospace Institute in August of 2002, finalizing a period of rapid insertion of the methodology in the research community worlwide. The conference, attended by citizens of 17 countries representing various fields of the research community, resulted in a special issue of the leading journal in the area of applied surface science. Another element of the Level 1 Milestone was the presentation of the first version of the Alloy Design Workbench software package, currently known as "adwTools". This software package constitutes the first PC-based piece of software for atomistic simulations for both solid alloys and surfaces in the market.Dissemination of results and insertion in the materials community worldwide was a primary focus during this period. As a result, the P.I. was responsible for presenting 37 contributed talks, 19 invited talks, and publishing 71 articles in peer-reviewed journals, as detailed later in this Report.

Bozzolo, Guillermo↗
DOE OSTI2024

A Bulk versus Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co-Design

Metal hydrides are serious contenders for materials-based hydrogen storage to overcome constraints associated with compressed or liquefied H 2 . Their ultimate performance is usually evaluated using intrinsic material properties without considering a systems design perspective. An illustrative case with startling implications is (LiNH 2 +2LiH). Using models that simulate the storage system and associated fuel cell of a light-duty vehicle (LDV), the performance of the bulk hydrides is compared with a nanoscaled version in porous carbon (PC), (LiNH 2 +2LiH)@(6-nm PC). Using experimental material properties, the simulations show that (LiNH 2 +2LiH)@(6-nm PC) counterintuitively has higher usable gravimetric and volumetric capacities than the bulk counterpart on a system basis despite having lower capacities on a materials-only basis. Nanoscaling increases the thermal conductivity and lowers the desorption enthalpy, which consequently increases heat management efficiency. In a simulated drive cycle for fuel cell-powered LDV, the fuel cell is inoperable using bulk (LiNH 2 +2LiH) as the storage material but completes the drive cycle using the nanoscale material. Further, these results challenge the notion that nanoscaling incurs mass and volume penalties. Instead, the synergistic nanoporous host-hydride interaction can favorably modulate chemical and heat transfer properties. Moreover, a co-design approach considering application-specific tradeoffs is essential to accurately assess a material's potential for real-world hydrogen storage.

08 HYDROGEN↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Designing workflows for materials characterization

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A market-oriented database design for critical material research

Material databases are important tools to provide and store information from material research. Rising concerns about supply-chain risks to raw materials presents a need to incorporate raw-material market and end-use application data, beyond basic chemical and physical properties, into a material database. One key challenge for researchers working on critical materials is information scarcity and inconsistency. This paper introduces, as a result of a two-year project, a critical-material commodity database (CMCD) incorporated with a low-code web-based platform that allows easy access for users and simple updates for the authors. The main goal of this project was to educate material scientists on the applications having the most impact on the supply chain and current industrial specifications/markets for each application. The objective was to provide material researchers with harmonized information so that they could gain a better understanding of the market, focus their technologies on an application with a high potential for commercialization, and better contribute to supply-chain risk reduction. While the goal was met with high receptivity, several limitations stemmed from query design, distribution platform, and quality of data source. To overcome some of these limitations and expand on CMCD's potential, we are building a public webpage with an improved interface, better data organization, and higher extensibility.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Material Discovery and Design Principles of Perovskite Oxides for Reversible Solid Oxide Cells (R-SOC)

Reversible solid oxide cells (R-SOCs) are highly efficient devices for energy conversion and storage, capable of operating for both hydrogen utilization and production. In fuel cell mode, an R-SOC consumes hydrogen or natural gas to generate electricity, while in electrolysis mode, it produces hydrogen from steam. The discover of new materials with rapid oxygen surface exchange kinetics and enduring stability is crucial for the economically viable commercialization of R-SOCs. To facilitate this pursuit, we conducted extensive Density Functional Theory (DFT) calculations and developed Machine Learning (ML) models to predict critical catalytic properties essential for R-SOCs, such as oxygen surface exchange/diffusivity, and area-specific resistance (ASR). BaCoxFeyZrzO3-d(BFCZ)(x+y+z=1) emerged as a promising family of electrode materials with high activity and stability, validated through systematic experimental study. Moreover, a robust numerical multiphysics model was developed to optimize materials and microstructure parameters, providing the ability to predict the performance of functional R-SOCs.

Liu, Jian↗
DOE OSTI2021

Cryogenic Considerations for Superconducting Magnet System Design for the Material Plasma Exposure eXperiment (MPEX)

The Material Plasma Exposure eXperiment (MPEX) has been proposed as a facility to address plasma material interaction knowledge gaps to qualify and develop materials and technologies that surround plasma environments for future fusion reactors. Utilizing different radio-frequency (rf) heating technologies, MPEX is a linear plasma device that will generate fusion reactor–like plasmas with energies and particle fluxes at the target materials with electron temperatures of 1 to 15 eV, electron densities of 10 20 to 10 21 m -3 , and ion fluxes greater than 10 24 m -2 s -1 . Starting with the MPEX requirements with respect to magnetic fields between 0.1 and 2.5 T and warm bores of either 0.65 m or 1.56 m, conceptual designs for a superconducting magnet system have been developed that utilize multiple NbTi windings distributed across seven cryostats to accommodate rf heating, water cooling, and vacuum systems needed for MPEX. While the cryogenic and magnet technologies relative to the field and space requirements are mature, the integration of these technologies across multiple cryostats presents several technical and logistical challenges. An analysis of the preferred refrigeration approach, modular recondensing liquid helium cryocoolers, was performed. Utilizing a design margin of a factor of two, this approach is feasible within the current design requirements for MPEX with some considerations related to its implementation within the thermal shields and the magnet subsystem geometries.

Duckworth, Robert↗
DOE OSTI2023

Rational Materials and Structure Design for Improving the Performance and Durability of High Temperature Proton Exchange Membranes (HT-PEMs)

Hydrogen energy as the next-generation clean energy carrier has attracted the attention of both academic and industrial fields. A key limit in the current stage is the operation temperature of hydrogen fuel cells, which lies in the slow development of high-temperature and high-efficiency proton exchange membranes. Currently, much research effort has been devoted to this field, and very innovative material systems have been developed. The authors think it is the right time to make a short summary of the high-temperature proton exchange membranes (HT-PEMs), the fundamentals, and developments, which can help the researchers to clearly and efficiently gain the key information. In this paper, the development of key materials and optimization strategies, the degradation mechanism and possible solutions, and the most common morphology characterization techniques as well as correlations between morphology and overall properties have been systematically summarized.

08 HYDROGEN↗
DOE OSTI2020

Technologies and policies to decarbonize global industry: Review and assessment of mitigation drivers through 2070

Fully decarbonizing global industry is essential to achieving climate stabilization, and reaching net zero greenhouse gas emissions by 2050–2070 is necessary to limit global warming to 2 °C. This paper assembles and evaluates technical and policy interventions, both on the supply side and on the demand side. It identifies measures that, employed together, can achieve net zero industrial emissions in the required timeframe. Key supply-side technologies include energy efficiency (especially at the system level), carbon capture, electrification, and zero-carbon hydrogen as a heat source and chemical feedstock. There are also promising technologies specific to each of the three top-emitting industries: cement, iron & steel, and chemicals & plastics. These include cement admixtures and alternative chemistries, several technological routes for zero-carbon steelmaking, and novel chemical catalysts and separation technologies. Crucial demand-side approaches include material-efficient design, reductions in material waste, substituting low-carbon for high-carbon materials, and circular economy interventions (such as improving product longevity, reusability, ease of refurbishment, and recyclability). Strategic, well-designed policy can accelerate innovation and provide incentives for technology deployment. High-value policies include carbon pricing with border adjustments or other price signals; robust government support for research, development, and deployment; and energy efficiency or emissions standards. These core policies should be supported by labeling and government procurement of low-carbon products, data collection and disclosure requirements, and recycling incentives. In implementing these policies, care must be taken to ensure a just transition for displaced workers and affected communities. Similarly, decarbonization must complement the human and economic development of low- and middle-income countries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2016

Design Considerations for Thermally Insulating Structural Sandwich Panels for Hypersonic Vehicles

Simplified thermal/structural sizing equations were derived for the in-plane loading of a thermally insulating structural sandwich panel. Equations were developed for the strain in the inner and outer face sheets of a sandwich subjected to uniaxial mechanical loads and differences in face sheet temperatures. Simple equations describing situations with no viable solution were developed. Key design parameters, material properties, and design principles are identified. A numerical example illustrates using the equations for a preliminary feasibility assessment of various material combinations and an initial sizing for minimum mass of a sandwich panel.

Blosser, Max L.↗
NASA NTRS1977

Heat sink structural design concepts for a hypersonic research airplane

Hypersonic research aircraft design requires careful consideration of thermal stresses. This paper relates some of the problems in a heat sink structural design that can be avoided by appropriate selection of design options including material selection, design concepts, and load paths. Data on several thermal loading conditions are presented on various conventional designs including bulkheads, longerons, fittings, and frames. Results indicate that conventional designs are inadequate and that acceptable designs are possible by incorporating innovative design practices. These include nonintegral pressure compartments, ball-jointed links to distribute applied loads without restraining the thermal expansion, and material selections based on thermal compatibility.

Taylor, A. H.↗
DOE OSTI2020

The Material Plasma Exposure eXperiment: Mission and conceptual design

Mastering Plasma Material Interactions (PMI) is key for obtaining a high performance, high duty-cycle and safe operating fusion reactor. Numerous gaps exist in PMI which have to be addressed before a reactor can be built. In particular the lack of data at high ion fluence, fusion reactor divertor relevant plasma conditions and neutron displacement damage requires new experimental devices to be able to develop plasma facing materials and components. This has been recognized in the community and the U.S. fusion program is addressing this need with a new linear plasma device—the Material Plasma Exposure eXperiment (MPEX). MPEX will be a superconducting linear plasma device with magnetic fields of up to 2.5 T. The plasma source is a high-power helicon source (200 kW, 13.56 MHz). The electrons will be heated via Electron Bernstein Waves with microwaves using multiple 70 GHz gyrotrons (up to 600 kW in total). Ions will be heated via ion cyclotron heating in the so-called “magnetic beach heating” scheme in the frequency range of 6–9 MHz (up to 400 kW in total). An overview of the conceptual design and the project/design requirements is given in this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

High Temperature Materials Program Overview

The ART advanced materials program focuses on the application of materials and design methods to support advanced reactors deployment in the near and mid-term Covering materials, design, construction, licensing and operations. These slides speak to present and future Materials focus.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗